(4aR,6aS,6aS,6bR,8aS,12aS)-2,2,6a,6b,9,9,12alpha-Heptamethyl-3,10-Dioxo-1,4,5,6,6a,7,8,8a,11,12-Decahydropicene-4alpha-Carboxylic Acid
[CAS# 59076-79-8]

Identification

• Name: (4aR,6aS,6aS,6bR,8aS,12aS)-2,2,6a,6b,9,9,12alpha-Heptamethyl-3,10-Dioxo-1,4,5,6,6a,7,8,8a,11,12-Decahydropicene-4alpha-Carboxylic Acid
• Synonyms: (4Ar,6Ar,6As,6Br,8Ar,12As)-3,10-Diketo-2,2,6A,6B,9,9,12A-Heptamethyl-1,4,5,6,6A,7,8,8A,11,12-Decahydropicene-4A-Carboxylic Acid; Oleana-11,13(18)-Dien-18-Oic Acid, 3,21-Dioxo; Papyriogenin A
• Molecular Formula: C₃₀H₄₂O₄
• Molecular Weight: 466.66
• CAS Registry Number: 59076-79-8
• SMILES: [C@@H]34[C@]([C@]1(C(=C2[C@@](CC1)(CC(=O)C(C2)(C)C)C(=O)O)C=C3)C)(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C
• InChI: 1S/C30H42O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-21H,10-17H2,1-7H3,(H,33,34)/t20-,21+,27-,28+,29+,30+/m0/s1
• InChIKey: ZVVPEBOPTVRCNV-VNPBPMLNSA-N

Properties

• Density: 1.157g/cm³ (Cal.)
• Boiling point: 595.031°C at 760 mmHg (Cal.)
• Flash point: 327.695°C (Cal.)